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Cathepsin S inhibitor

CAT: 0607-A3284-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0607-A3284-5Size:5 mg
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Description
Blocks MHCII antigen presentation
CAS Number
1373215-15-6
Product Name Alternative
[(3R,4S)-4-[(4-fluorobenzoyl)amino]-6-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-2H-chromen-3-yl] N-methylcarbamate
Field of Research
Proteases Cathepsin
Purity
0.9813
Solubility
≥24.25 mg/mL in DMSO; insoluble in H2O; insoluble in EtOH
Smiles
CNC(=O)OC1COC2=C(C1NC(=O)C3=CC=C(C=C3)F)C=C(C=C2)N4CCN(CC4)C5COC5
Molecular Formula
C25H29FN4O5
Molecular Weight
484.52
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

N-((3R,4S)-3,4-Dihydro-3-(((methylamino)carbonyl)oxy)-6-(4-(3-oxetanyl)-1-piperazinyl)-2H-1-benzopyran-4-yl)-4-fluorobenzamide
CAS Number1373215-15-6
PubChem CID67475270
IUPAC Name[(3R,4S)-4-[(4-fluorobenzoyl)amino]-6-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-2H-chromen-3-yl] N-methylcarbamate
Molecular FormulaC25H29FN4O5
Molecular Weight484.5
XLogP2
Topological Polar Surface Area92.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count35
Formal Charge0
Complexity739
SMILES
CNC(=O)O[C@H]1COC2=C([C@@H]1NC(=O)C3=CC=C(C=C3)F)C=C(C=C2)N4CCN(CC4)C5COC5
InChI
InChI=1S/C25H29FN4O5/c1-27-25(32)35-22-15-34-21-7-6-18(29-8-10-30(11-9-29)19-13-33-14-19)12-20(21)23(22)28-24(31)16-2-4-17(26)5-3-16/h2-7,12,19,22-23H,8-11,13-15H2,1H3,(H,27,32)(H,28,31)/t22-,23-/m0/s1
InChIKey
NDEBZCZEAVMSQF-GOTSBHOMSA-N
Chemical Structure
2D Structure
2D structure of N-((3R,4S)-3,4-Dihydro-3-(((methylamino)carbonyl)oxy)-6-(4-(3-oxetanyl)-1-piperazinyl)-2H-1-benzopyran-4-yl)-4-fluorobenzamide
CAS: 1373215-15-6
CID: 67475270
Formula: C25H29FN4O5
MW: 484.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight484.5
XLogP32
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass484.21219820
Monoisotopic Mass484.21219820
Topological Polar Surface Area92.4 Ų
Heavy Atom Count35
Formal Charge0
Complexity739
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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